Open AccessRecent applications of discrete variational multi-electron method
Author(s) -
Kazuyoshi Ogasawara
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/835/1/012028
Subject(s) - multiplet , electron , phosphor , variational method , atomic physics , physics , ion , computational physics , energy (signal processing) , theoretical physics , quantum mechanics , optoelectronics , spectral line
The discrete variational multi-electron (DVME) method is a first-principles many-electron calculation method based on the discrete-variational Xα (DV-Xα) molecular orbital method. There is also the relativistic version of the DVME method, which is based on the relativistic DV-Xα method. Since the explicit many-electron wave functions of the multiplet states of transition-metal (TM) or rare-earth (RE) ions in crystals can be obtained, the DVME method has been applied to the analyses of various luminescent materials such as solid-state lasers and phosphors. In this paper, as examples of the recent applications of the DVME method, the following researches will be briefly presented: (1) Visualization of the energy-structure relationship of Cr 3+ in oxides, and (2) Creation of the predictive model of the multiplet energy using machine learning.